(2R)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-3-sulfanylpropanoic acid

C6H8F3NO3S — CID 88703825

IUPAC(2R)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-3-sulfanylpropanoic acid
SMILESCN(C(=O)C(F)(F)F)[C@@H](CS)C(=O)O
InChIInChI=1S/C6H8F3NO3S/c1-10(3(2-14)4(11)12)5(13)6(7,8)9/h3,14H,2H2,1H3,(H,11,12)/t3-/m0/s1
InChIKeyPZSXRVFFCOEADI-VKHMYHEASA-N
MW231.19 g/mol
LogP0.39
Rot. Bonds3

About (2R)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-3-sulfanylpropanoic acid

(2R)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-3-sulfanylpropanoic acid (PubChem CID 88703825) has the molecular formula C6H8F3NO3S and a molecular weight of 231.19 g/mol. Its IUPAC name is (2R)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-3-sulfanylpropanoic acid
PubChem CID88703825
Molecular FormulaC6H8F3NO3S
Molecular Weight231.19 g/mol
Exact Mass231.02
IUPAC Name(2R)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-3-sulfanylpropanoic acid
SMILESCN(C(=O)C(F)(F)F)[C@@H](CS)C(=O)O
InChIInChI=1S/C6H8F3NO3S/c1-10(3(2-14)4(11)12)5(13)6(7,8)9/h3,14H,2H2,1H3,(H,11,12)/t3-/m0/s1
InChIKeyPZSXRVFFCOEADI-VKHMYHEASA-N
XLogP0.39
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.19
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-sulfanyl-2-(trifluoroacetamido)propanoic acid
CID 54051766
N,N-Diacetylcysteine
CID 126536
N-acetyl-(1,1-dichloro-2,2-difluoroethyl)-l-cysteine
CID 129821934
(S)-2-(N-Methyl-3-(Methyldisulfanyl)propanaMido)propanoic acid
CID 9942784
Carboxy-methylcysteine
CID 21126137
N-acetyl(propyl)cysteine
CID 54247149
(R)-Methyl-N-acetyl-cysteine
CID 86744334
Sulfhydryl-acetylcysteine
CID 129734984
3-Sulfanyl-2-(trifluoroacetamido)propanoic acid
CID 13754127
2-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 62626751
(2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid
CID 87382971
(2S)-2-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 94520530

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-3-sulfanylpropanoic acid (CID 88703825) is (2R)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-3-sulfanylpropanoic acid is CN(C(=O)C(F)(F)F)[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is PZSXRVFFCOEADI-VKHMYHEASA-N. The full InChI is InChI=1S/C6H8F3NO3S/c1-10(3(2-14)4(11)12)5(13)6(7,8)9/h3,14H,2H2,1H3,(H,11,12)/t3-/m0/s1.
What are the key properties of (2R)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-3-sulfanylpropanoic acid?
(2R)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 231.19 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 88703825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).